GENERAL INFO

Title: 000068892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1226.78533476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2341 -3.6713 -1.9035 4.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6877 -162.1884 -160.3719 18.6105 16.6213 -0.1020

JOB |

Energies

Energy Value Units
SCF Done: -1226.78536041 Eh
Zero-point correction 0.466847 Eh
Thermal correction to Energy 0.492510 Eh
Thermal correction to Enthalpy 0.493454 Eh
Thermal correction to Gibbs Free Energy 0.406451 Eh
Sum of electronic and zero-point Energies -1226.318514 Eh
Sum of electronic and thermal Energies -1226.292851 Eh
Sum of electronic and thermal Enthalpies -1226.291907 Eh
Sum of electronic and thermal Free Energies -1226.378909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6745 -3.5749 1.7444 4.3158

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4326 -164.3512 -162.9737 -17.6139 15.2431 2.7634

Report data Creative Commons License
This HTML file Creative Commons License